1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea

C18H13F2N3S — CID 127026747

IUPAC1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea
SMILESFc1cccc(/C=N/NC(=S)Nc2cccc3ccccc23)c1F
InChIInChI=1S/C18H13F2N3S/c19-15-9-3-7-13(17(15)20)11-21-23-18(24)22-16-10-4-6-12-5-1-2-8-14(12)16/h1-11H,(H2,22,23,24)/b21-11+
InChIKeyLAPCANZJWCOOCV-SRZZPIQSSA-N
MW341.39 g/mol
LogP4.44
Rot. Bonds3

About 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea

1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea (PubChem CID 127026747) has the molecular formula C18H13F2N3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea
PubChem CID127026747
Molecular FormulaC18H13F2N3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea
SMILESFc1cccc(/C=N/NC(=S)Nc2cccc3ccccc23)c1F
InChIInChI=1S/C18H13F2N3S/c19-15-9-3-7-13(17(15)20)11-21-23-18(24)22-16-10-4-6-12-5-1-2-8-14(12)16/h1-11H,(H2,22,23,24)/b21-11+
InChIKeyLAPCANZJWCOOCV-SRZZPIQSSA-N
XLogP4.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
CID 5196948
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1-naphthalen-1-yl-3-(2,3,5,6-tetrafluorophenyl)thiourea
CID 17298792
1-naphthalen-1-yl-3-(propan-2-ylideneamino)thiourea
CID 15758488
N'-[(2-hydroxyphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide
CID 5144173
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide
CID 177496026

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea (CID 127026747) is 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea is Fc1cccc(/C=N/NC(=S)Nc2cccc3ccccc23)c1F.
What is the InChIKey of 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea?
The InChIKey is LAPCANZJWCOOCV-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H13F2N3S/c19-15-9-3-7-13(17(15)20)11-21-23-18(24)22-16-10-4-6-12-5-1-2-8-14(12)16/h1-11H,(H2,22,23,24)/b21-11+.
What are the key properties of 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea?
1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea has a molecular weight of 341.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 127026747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).